REMARK Name = BDB040605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.015 -1.725 -1.660 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -0.792 -0.558 -1.671 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -1.725 -0.300 -0.656 0.00 0.00 +0.048 A ATOM 4 CL LIG 1 -2.599 1.187 -0.767 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -1.913 -1.212 0.396 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.139 -2.381 0.376 0.00 0.00 +0.129 A ATOM 7 F LIG 1 -1.284 -3.291 1.351 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -0.203 -2.640 -0.623 0.00 0.00 +0.044 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.881 -1.012 1.550 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -2.650 0.291 2.312 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -1.533 0.764 2.521 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -3.765 0.889 2.849 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -3.600 1.740 3.369 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -5.024 0.360 2.968 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -5.881 0.913 3.652 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -5.263 -0.972 2.299 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -4.340 -1.161 1.106 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 1.077 -1.926 -2.682 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.412 0.138 -2.768 0.00 0.00 +0.228 C ATOM 20 N LIG 1 2.235 -1.153 -2.292 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.580 -1.333 -1.352 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.838 0.543 -3.778 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.360 1.022 -1.931 0.00 0.00 +0.117 C ATOM 24 C LIG 1 4.761 0.395 -1.877 0.00 0.00 +0.030 C ATOM 25 C LIG 1 3.474 2.423 -2.552 0.00 0.00 +0.030 C BRANCH 23 29 ATOM 26 C LIG 1 1.762 -0.117 2.628 0.00 0.00 +0.069 C ATOM 27 C LIG 1 1.972 0.627 1.371 0.00 0.00 +0.076 A ATOM 28 N LIG 1 2.841 0.173 0.403 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 2.745 1.074 -0.560 0.00 0.00 +0.210 A ATOM 30 O LIG 1 1.867 2.090 -0.290 0.00 0.00 -0.447 OA ATOM 31 C LIG 1 1.380 1.792 0.944 0.00 0.00 +0.220 A ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5